OPERA Model Calculation Details: Bioconcentration Factor

Structural image of 4-(Quinolin-8-yl)but-3-en-2-one
Chemical Identifiers
Preferred name: 4-(Quinolin-8-yl)but-3-en-2-one
DTXSID: DTXSID40842966
DTXCID: DTXCID00793708
CASRN: 920491-95-8
Molecular weight: 197.237
Model Results
Model name: OPERA_BCF
Model source: OPERA2.8
Property name: Bioconcentration Factor
Property description: Bioconcentration factor: the ratio of the chemical concentration in fish as a result of absorption via the respiratory surface to that in water at steady state
Experimental value: Experimental value from OPERA2.8
 N/A
Predicted value: Predicted value from the model
14.1 L/kg
Confidence level:  Confidence level is calculated from the accuracy of the predictions of the five nearest neighbors weighted by their distance to the query chemical
0.597
Combined applicability domain:  Combined applicability domain from multiple AD measures
Inside training set (
Global AD  Global applicability domain via the leverage approach
= 1) and good local representation (
Local AD index Local applicability domain index is relative to the similarity of the query chemical to its five nearest neighbors from the training set
= 0.602 > 0.6)
Model Performance
Bioconcentration Factor Model Results Histogram of Bioconcentration Factor Data
Weighted kNN model statistics
Training (75%) 5-fold CV (75%) Test (25%)
R2 RMSE Q2 RMSE R2 RMSE
0.85 0.53 0.84 0.55 0.83 0.64

Model summary in QSAR Model Reporting Format (QMRF)
Nearest Neighbors from Model Knowledge Base
Neighbor: 1
Measured:  8.91 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 10.7  L/kg

Structural image of Isoprocarb
Isoprocarb

 Neighbor: 2
Measured:  1.51 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 10.2  L/kg

Structural image of Acetamide, N-methyl-N-phenyl-
Acetamide, N-methyl-N-phenyl-

 Neighbor: 3
Measured:  30.2 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 3.98  L/kg

Structural image of Phenacetin
Phenacetin

 Neighbor: 4
Measured:  25.7 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 28.8  L/kg

Structural image of Fenobucarb
Fenobucarb

 Neighbor: 5
Measured:  102 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 27.5  L/kg

Structural image of N,N-Diethylaniline
N,N-Diethylaniline